20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C149H259N15O46 — CID 160819663

IUPAC20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESCC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C149H259N15O46/c1-149(2,102-130(169)127(150)101-124-105-151-115-164-124)131(170)58-55-120(146(187)188)40-35-37-61-152-136(175)108-205-92-85-197-75-66-157-138(177)110-204-91-80-193-71-39-42-125(165)106-202-89-81-201-79-70-161-145(186)121(98-126(166)107-203-90-82-196-74-65-156-139(178)113-209-96-87-199-77-68-159-140(179)111-207-94-83-194-72-63-154-134(173)59-56-122(147(189)190)99-128(167)118-51-47-116(48-52-118)103-162-132(171)43-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-45-143(182)183)41-36-38-62-153-137(176)109-206-93-86-198-76-67-158-142(181)114-210-97-88-200-78-69-160-141(180)112-208-95-84-195-73-64-155-135(174)60-57-123(148(191)192)100-129(168)119-53-49-117(50-54-119)104-163-133(172)44-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-46-144(184)185/h105,115-123,127H,3-104,106-114,150H2,1-2H3,(H,151,164)(H,152,175)(H,153,176)(H,154,173)(H,155,174)(H,156,178)(H,157,177)(H,158,181)(H,159,179)(H,160,180)(H,161,186)(H,162,171)(H,163,172)(H,182,183)(H,184,185)(H,187,188)(H,189,190)(H,191,192)/t116?,117?,118?,119?,120-,121-,122-,123-,127+/m1/s1
InChIKeySFJGDLZXAAKYBG-AOCTXMDRSA-N
MW2996.77 g/mol
LogP10.98
Rot. Bonds152

About 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 160819663) has the molecular formula C149H259N15O46 and a molecular weight of 2996.77 g/mol. Its IUPAC name is 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
PubChem CID160819663
Molecular FormulaC149H259N15O46
Molecular Weight2996.77 g/mol
Exact Mass2994.84
IUPAC Name20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESCC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C149H259N15O46/c1-149(2,102-130(169)127(150)101-124-105-151-115-164-124)131(170)58-55-120(146(187)188)40-35-37-61-152-136(175)108-205-92-85-197-75-66-157-138(177)110-204-91-80-193-71-39-42-125(165)106-202-89-81-201-79-70-161-145(186)121(98-126(166)107-203-90-82-196-74-65-156-139(178)113-209-96-87-199-77-68-159-140(179)111-207-94-83-194-72-63-154-134(173)59-56-122(147(189)190)99-128(167)118-51-47-116(48-52-118)103-162-132(171)43-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-45-143(182)183)41-36-38-62-153-137(176)109-206-93-86-198-76-67-158-142(181)114-210-97-88-200-78-69-160-141(180)112-208-95-84-195-73-64-155-135(174)60-57-123(148(191)192)100-129(168)119-53-49-117(50-54-119)104-163-133(172)44-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-46-144(184)185/h105,115-123,127H,3-104,106-114,150H2,1-2H3,(H,151,164)(H,152,175)(H,153,176)(H,154,173)(H,155,174)(H,156,178)(H,157,177)(H,158,181)(H,159,179)(H,160,180)(H,161,186)(H,162,171)(H,163,172)(H,182,183)(H,184,185)(H,187,188)(H,189,190)(H,191,192)/t116?,117?,118?,119?,120-,121-,122-,123-,127+/m1/s1
InChIKeySFJGDLZXAAKYBG-AOCTXMDRSA-N
XLogP10.98
TPSA858.96 Ų
H-Bond Donors19
H-Bond Acceptors43
Rotatable Bonds152
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002996.77
LogP ≤ 510.98
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

22-[4-[[(1S)-7-[2-[2-[[4-[[(5S,9R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-9-carboxy-13-[[7-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-6-oxotridecyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-1-carboxy-4-oxoheptyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
CID 158250215
20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 153066781
14-[[(1S)-7-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-[[(2R,9S)-9-amino-2-[4-[[2-[2-[2-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-(1H-imidazol-5-yl)-6,6-dimethyl-5,8-dioxodecanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158686538
(2R)-2-[3-[3-[2-[2-[3-[[2-[2-[[(5S,9R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-9-carboxy-13-[[2-[6-[2-[2-[(8S)-8-carboxy-8-(19-carboxynonadecanoylamino)-5-oxooctoxy]ethoxy]ethoxy]-2-oxohexoxy]acetyl]amino]-6-oxotridecyl]amino]-2-oxoethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 149262342
22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen
CID 158524526
(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 159747739
(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid
CID 159117718
(2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen
CID 159926264
18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione
CID 157359880
21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
CID 160932539
20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid
CID 159327301
(4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid
CID 147953810

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 160819663) is 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is CC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)O.
What is the InChIKey of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The InChIKey is SFJGDLZXAAKYBG-AOCTXMDRSA-N. The full InChI is InChI=1S/C149H259N15O46/c1-149(2,102-130(169)127(150)101-124-105-151-115-164-124)131(170)58-55-120(146(187)188)40-35-37-61-152-136(175)108-205-92-85-197-75-66-157-138(177)110-204-91-80-193-71-39-42-125(165)106-202-89-81-201-79-70-161-145(186)121(98-126(166)107-203-90-82-196-74-65-156-139(178)113-209-96-87-199-77-68-159-140(179)111-207-94-83-194-72-63-154-134(173)59-56-122(147(189)190)99-128(167)118-51-47-116(48-52-118)103-162-132(171)43-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-45-143(182)183)41-36-38-62-153-137(176)109-206-93-86-198-76-67-158-142(181)114-210-97-88-200-78-69-160-141(180)112-208-95-84-195-73-64-155-135(174)60-57-123(148(191)192)100-129(168)119-53-49-117(50-54-119)104-163-133(172)44-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-46-144(184)185/h105,115-123,127H,3-104,106-114,150H2,1-2H3,(H,151,164)(H,152,175)(H,153,176)(H,154,173)(H,155,174)(H,156,178)(H,157,177)(H,158,181)(H,159,179)(H,160,180)(H,161,186)(H,162,171)(H,163,172)(H,182,183)(H,184,185)(H,187,188)(H,189,190)(H,191,192)/t116?,117?,118?,119?,120-,121-,122-,123-,127+/m1/s1.
What are the key properties of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 2996.77 g/mol, XLogP of 10.98, 152 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-[2-[2-[5-[2-[2-[2-[2-[2-[[(5R,12S)-12-amino-5-carboxy-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-8-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 160819663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).